4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxybutanamide

C37H37Cl2N7O5 — CID 166692908

About 4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxybutanamide

4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxybutanamide (PubChem CID 166692908) has the molecular formula C37H37Cl2N7O5 and a molecular weight of 730.65 g/mol. Its IUPAC name is 4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxybutanamide.

Molecular Properties

• Compound Name: 4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxybutanamide
• PubChem CID: 166692908
• Molecular Formula: C37H37Cl2N7O5
• Molecular Weight: 730.65 g/mol
• Exact Mass: 729.22
• IUPAC Name: 4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxybutanamide
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCC(O)CC(N)=O)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C37H37Cl2N7O5/c1-51-36-22(16-41-19-24-9-11-33(49)44-24)8-10-30(45-36)29-7-3-6-28(35(29)39)27-5-2-4-26(34(27)38)21-12-13-46-32(14-21)43-18-23(37(46)50)17-42-20-25(47)15-31(40)48/h2-8,10,12-14,18,24-25,41-42,47H,9,11,15-17,19-20H2,1H3,(H2,40,48)(H,44,49)/t24-,25?/m0/s1
• InChIKey: MDSMWLLGZUUMPB-SKCDSABHSA-N
• XLogP: 4.10
• TPSA: 172.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.65
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxybutanamide?

The IUPAC name of 4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxybutanamide (CID 166692908) is 4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxybutanamide.

What is the SMILES notation for 4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxybutanamide?

The canonical SMILES for 4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxybutanamide is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCC(O)CC(N)=O)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxybutanamide?

The InChIKey is MDSMWLLGZUUMPB-SKCDSABHSA-N. The full InChI is InChI=1S/C37H37Cl2N7O5/c1-51-36-22(16-41-19-24-9-11-33(49)44-24)8-10-30(45-36)29-7-3-6-28(35(29)39)27-5-2-4-26(34(27)38)21-12-13-46-32(14-21)43-18-23(37(46)50)17-42-20-25(47)15-31(40)48/h2-8,10,12-14,18,24-25,41-42,47H,9,11,15-17,19-20H2,1H3,(H2,40,48)(H,44,49)/t24-,25?/m0/s1.

What are the key properties of 4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxybutanamide?

4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxybutanamide has a molecular weight of 730.65 g/mol, XLogP of 4.10, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxybutanamide is sourced from PubChem (CID 166692908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).